4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid

C22H38N2O5 — CID 173220962

IUPAC4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid
SMILESC=CCC(C(CC)=C(C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H38N2O5/c1-11-13-16(15(12-2)14(3)19(26)27)24(10)18(25)17(21(4,5)6)23-20(28)29-22(7,8)9/h11,16-17H,1,12-13H2,2-10H3,(H,23,28)(H,26,27)/t16?,17-/m1/s1
InChIKeyJJAGNINEYCKHMQ-ZYMOGRSISA-N
MW410.56 g/mol
LogP4.14
Rot. Bonds8

About 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid

4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid (PubChem CID 173220962) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid
PubChem CID173220962
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid
SMILESC=CCC(C(CC)=C(C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H38N2O5/c1-11-13-16(15(12-2)14(3)19(26)27)24(10)18(25)17(21(4,5)6)23-20(28)29-22(7,8)9/h11,16-17H,1,12-13H2,2-10H3,(H,23,28)(H,26,27)/t16?,17-/m1/s1
InChIKeyJJAGNINEYCKHMQ-ZYMOGRSISA-N
XLogP4.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90424007
ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate
CID 72646992
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
CID 123936360
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-[(2S)-1-[carbamoyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 87212977
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid
CID 146596751
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid?
The IUPAC name of 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid (CID 173220962) is 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid.
What is the SMILES notation for 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid?
The canonical SMILES for 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid is C=CCC(C(CC)=C(C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid?
The InChIKey is JJAGNINEYCKHMQ-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H38N2O5/c1-11-13-16(15(12-2)14(3)19(26)27)24(10)18(25)17(21(4,5)6)23-20(28)29-22(7,8)9/h11,16-17H,1,12-13H2,2-10H3,(H,23,28)(H,26,27)/t16?,17-/m1/s1.
What are the key properties of 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid?
4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid has a molecular weight of 410.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid is sourced from PubChem (CID 173220962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).